Gaussian 09 GINC-KIMIK2068 CBGUSER 000215796 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 357.46946099999985 0 1 AuxInfo=1/0/N:20,21,18,19,9,10,11,12,13,14,15,16,17,1,2,3,8,6,7,5,4/E:(1,2)(3,4)(14,15,16)(18,19)/CRV:17.1,21.4/rA:47ClClClP4OOOO1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s9;s9;s10;s11;s12;s13;s5s14;s1s2s3s15;s6;s7;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16773.inp" -scrdir="/scratch/" chk=000215796.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000215796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 4 5 6 7 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 18 19 19 19 20 20 20 21 21 21 17 17 17 5 6 7 8 16 18 19 10 11 22 23 12 24 25 13 26 27 14 28 29 15 30 31 16 32 33 17 34 35 36 37 20 38 39 21 40 41 42 43 44 45 46 47 1.7653 1.7652 1.7719 1.6315 1.6435 1.654 1.471 1.4565 1.4551 1.4514 1.5347 1.5347 1.1077 1.1074 1.5344 1.1069 1.1076 1.5346 1.1076 1.1075 1.5323 1.1134 1.1062 1.5339 1.109 1.109 1.5277 1.1075 1.1124 1.5156 1.1139 1.114 1.1065 1.1094 1.5181 1.1081 1.1096 1.5186 1.1095 1.1082 1.1006 1.0979 1.0967 1.0978 1.1 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 5 5 5 6 6 7 4 4 4 10 10 10 11 11 22 9 9 9 12 12 24 9 9 9 13 13 26 10 10 10 14 14 28 11 11 11 15 15 30 12 12 12 16 16 32 13 13 13 17 17 34 5 5 5 14 14 36 1 1 1 2 2 3 6 6 6 20 20 38 7 7 7 21 21 40 18 18 18 42 42 43 19 19 19 45 45 46 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 7 8 7 8 8 16 18 19 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 14 36 37 36 37 37 2 3 15 3 15 15 20 38 39 38 39 39 21 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 102.6674 103.7244 114.5429 99.4827 117.5448 116.6048 118.2261 115.8921 116.1859 111.378 109.7536 109.8552 109.9834 109.9847 105.7319 111.2388 109.9392 109.8969 110.0305 109.7145 105.8817 111.127 109.7492 109.7762 110.0875 110.0877 105.8798 111.3323 109.6945 110.0387 109.6178 110.2245 105.7819 110.8375 109.7425 109.7388 110.3125 110.3115 105.7753 112.9553 110.1091 109.9345 109.4479 108.7821 105.3215 112.8038 109.8633 109.8651 109.2572 109.2562 105.5351 109.2892 111.5518 101.0078 113.5909 111.5821 109.1299 107.5935 107.1278 112.1812 107.1346 112.1879 110.3476 111.093 110.2375 100.6041 112.7468 112.0501 109.4615 111.3943 100.8881 110.1083 111.9453 112.3743 109.5525 111.1265 112.7624 111.2352 107.1518 107.2994 106.9801 111.5625 112.7021 111.028 107.2655 107.3722 106.6111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 4 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 6 6 6 38 38 38 39 39 39 7 7 7 40 40 40 41 41 41 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 5 5 6 6 6 7 7 7 16 16 16 18 18 18 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 18 18 18 19 19 19 14 36 37 20 38 39 21 40 41 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 5 36 37 5 36 37 5 36 37 1 2 3 1 2 3 1 2 3 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 -62.6799 40.5416 168.7341 -153.9234 99.5726 -27.2401 102.1853 -152.1709 -24.7235 97.9967 -28.4522 -144.2869 -76.7634 48.962 164.4477 -75.1038 165.9428 50.2624 179.5727 -58.293 57.867 57.5322 179.6664 -64.1736 -58.3151 63.8191 179.9791 179.9999 -57.9985 57.9796 -58.0927 63.9089 179.8871 57.9627 179.9643 -64.0576 -179.6022 -58.0938 57.8854 58.3165 179.8249 -64.1959 -57.7903 63.7181 179.6973 179.9296 -57.9819 57.8447 58.1249 -179.7866 -63.96 -58.2314 63.8571 179.6838 -176.1689 -53.4763 62.1253 62.2781 -175.0292 -59.4277 -53.7635 68.9292 -175.4693 -179.9386 57.9005 -57.7777 58.3064 -63.8545 -179.5327 -58.1888 179.6503 63.972 -105.3395 19.9367 143.8062 131.6 -103.1238 20.7457 17.0135 142.2898 -93.8408 60.6638 -60.5884 -179.9688 -176.8351 61.9127 -57.4677 -61.8389 176.9089 57.5285 -34.5057 85.8247 -153.9885 -158.8209 -38.4905 81.6962 77.1506 -162.519 -42.3322 -41.6238 79.1236 -161.3505 70.4978 -168.7548 -49.2289 -165.7193 -44.9719 74.554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 251 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 89768 LenC2= 13928 LenP2D= 40542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.33D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00198 0.00256 0.00290 0.00304 0.00317 0.00333 0.00375 0.00402 0.00523 0.00558 0.00621 0.00778 0.00809 0.01375 0.01988 0.03457 0.03481 0.03538 0.03608 0.03771 0.03830 0.04177 0.04777 0.04780 0.04791 0.04805 0.04809 0.04864 0.04878 0.05151 0.05522 0.05581 0.05604 0.05677 0.05776 0.05791 0.05828 0.06051 0.06497 0.08074 0.08340 0.08345 0.08388 0.08456 0.08616 0.08662 0.08846 0.09112 0.11212 0.11741 0.11799 0.11928 0.12094 0.12128 0.12254 0.12341 0.12513 0.12606 0.12961 0.13069 0.13786 0.13865 0.14196 0.14727 0.15735 0.15987 0.16099 0.16114 0.16239 0.16538 0.17828 0.20485 0.20899 0.21463 0.21876 0.21989 0.22098 0.22753 0.22978 0.23460 0.23763 0.24323 0.24832 0.25204 0.25486 0.26047 0.27284 0.27451 0.28694 0.28976 0.29022 0.29124 0.29210 0.29399 0.29575 0.29828 0.30295 0.31047 0.31859 0.32041 0.32269 0.32290 0.32373 0.32618 0.32699 0.32723 0.32755 0.32772 0.32814 0.32842 0.32862 0.32874 0.32882 0.32894 0.32985 0.33068 0.33103 0.33336 0.33520 0.33625 0.33788 0.34019 0.34036 0.34125 0.34266 0.34823 0.37127 0.38063 0.39417 0.41680 0.42457 0.44812 0.56505 0.72715 RFO step: Lambda=-1.99098819D-08. 1 2 3 0.00168134 0.00000170 0.00000000 0.00000147 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.53295 3.53617 3.54432 3.23259 3.24977 3.29225 2.99561 2.83335 2.82824 2.82980 2.91981 2.91955 2.09647 2.09718 2.91861 2.09903 2.09792 2.92212 2.09754 2.09770 2.91812 2.09073 2.09784 2.91871 2.09143 2.09100 2.88853 2.09816 2.09298 2.88381 2.09264 2.09247 2.08866 2.09129 2.89014 2.09203 2.08388 2.89368 2.08327 2.09021 2.08517 2.08448 2.09126 2.08610 2.08687 2.09044 1.75253 1.86263 1.98760 1.75965 2.07338 1.99599 2.09589 2.08100 2.04568 1.97390 1.90668 1.90721 1.90896 1.90816 1.85515 1.97239 1.90648 1.90714 1.91251 1.90599 1.85569 1.96621 1.90625 1.90729 1.91329 1.91026 1.85734 1.96641 1.91777 1.90983 1.89895 1.90725 1.86059 1.93852 1.91330 1.91534 1.91379 1.91311 1.86847 1.98284 1.91690 1.91901 1.87730 1.89742 1.86636 2.02055 1.91827 1.91752 1.86445 1.86619 1.87034 1.85274 1.88577 1.89984 1.95887 1.95258 1.91123 1.89332 1.88399 1.94448 1.88223 1.94212 1.91568 1.93345 1.90720 1.80879 1.95812 1.95285 1.89714 1.95523 1.79585 1.89861 1.95191 1.94363 1.91261 1.93021 1.93625 1.91520 1.89188 1.89032 1.89903 1.93537 1.94148 1.91358 1.89746 1.89012 1.88437 -0.82627 1.00186 -3.06196 -3.01318 1.35979 -0.83501 1.67397 -2.78620 -0.54041 -2.97409 1.20460 -0.86952 -1.68406 0.48193 2.50199 -1.33541 2.84847 0.82089 3.12155 -1.02782 0.99560 0.99109 3.12491 -1.13486 -1.03183 1.10199 3.12541 3.11805 -1.03466 0.99069 -1.03595 1.09453 3.11988 0.98878 3.11925 -1.13858 3.12397 -1.03873 0.99852 0.99353 3.11402 -1.13192 -1.03262 1.08787 3.12511 3.12313 -1.04243 1.00499 0.99663 3.11426 -1.12150 -1.03438 1.08325 3.13067 3.10698 -1.07294 0.97621 0.97584 3.07910 -1.15494 -1.04930 1.05397 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0.00022 0.00019 0.00021 0.00022 0.00020 0.00022 0.00023 0.00025 0.00030 0.00026 0.00024 0.00028 0.00025 0.00023 0.00028 0.00024 0.00024 0.00020 0.00021 0.00021 0.00017 0.00018 0.00022 0.00018 0.00019 0.00009 0.00015 0.00011 0.00011 0.00018 0.00013 0.00004 0.00011 0.00006 0.00002 0.00004 0.00004 0.00005 0.00007 0.00008 0.00004 0.00006 0.00006 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00006 -0.00001 0.00006 -0.00003 0.00000 0.00000 -0.00002 -0.00004 0.00006 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00007 0.00003 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 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0.00040 0.00037 0.00039 0.00038 0.00035 0.00038 0.00037 0.00034 0.00005 0.00009 0.00008 0.00005 0.00009 0.00008 0.00008 0.00012 0.00011 0.00021 0.00023 0.00017 0.00022 0.00024 0.00018 0.00022 0.00024 0.00018 0.00013 0.00014 0.00014 0.00008 0.00009 0.00009 0.00012 0.00013 0.00013 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 0.00004 -0.00006 0.00006 -0.00013 0.00002 -0.00006 0.00004 -0.00001 0.00006 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00011 0.00007 0.00006 -0.00006 -0.00001 0.00004 -0.00003 -0.00006 0.00005 -0.00005 0.00001 0.00000 -0.00002 0.00000 -0.00005 0.00003 -0.00002 0.00001 0.00003 0.00001 -0.00006 0.00004 0.00000 -0.00002 0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00005 0.00001 -0.00004 -0.00005 0.00000 0.00002 0.00003 0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00003 0.00009 -0.00004 -0.00006 0.00000 -0.00003 -0.00004 0.00002 0.00007 -0.00002 0.00015 -0.00006 -0.00010 -0.00001 -0.00005 0.00006 0.00009 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00010 -0.00007 0.00000 0.00000 -0.00005 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00011 -0.00006 -0.00011 0.00066 0.00075 0.00075 -0.00047 -0.00043 -0.00047 -0.00007 -0.00020 -0.00012 0.00059 0.00064 0.00063 0.00060 0.00058 0.00061 0.00042 0.00041 0.00043 0.00042 0.00042 0.00043 0.00044 0.00043 0.00045 0.00066 0.00062 0.00065 0.00064 0.00060 0.00063 0.00062 0.00058 0.00061 0.00060 0.00061 0.00058 0.00059 0.00060 0.00057 0.00056 0.00057 0.00054 0.00069 0.00067 0.00068 0.00070 0.00068 0.00069 0.00068 0.00066 0.00066 0.00016 0.00015 0.00015 0.00014 0.00012 0.00013 0.00016 0.00014 0.00015 0.00060 0.00060 0.00059 0.00058 0.00059 0.00057 0.00059 0.00059 0.00058 0.00030 0.00039 0.00034 0.00029 0.00037 0.00033 0.00031 0.00040 0.00035 0.00045 0.00043 0.00038 0.00043 0.00041 0.00035 0.00044 0.00042 0.00036 0.00022 0.00029 0.00024 0.00019 0.00026 0.00022 0.00016 0.00024 0.00019 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00004 -0.00002 0.00000 0.00000 3.53299 3.53611 3.54438 3.23246 3.24979 3.29219 2.99565 2.83334 2.82830 2.82982 2.91981 2.91957 2.09646 2.09718 2.91862 2.09903 2.09791 2.92212 2.09753 2.09769 2.91810 2.09072 2.09784 2.91872 2.09143 2.09101 2.88852 2.09815 2.09298 2.88381 2.09264 2.09246 2.08865 2.09130 2.89015 2.09202 2.08387 2.89369 2.08326 2.09021 2.08517 2.08448 2.09127 2.08610 2.08687 2.09045 1.75257 1.86252 1.98768 1.75971 2.07333 1.99598 2.09592 2.08097 2.04563 1.97395 1.90664 1.90723 1.90896 1.90814 1.85515 1.97234 1.90650 1.90712 1.91251 1.90602 1.85570 1.96615 1.90629 1.90729 1.91327 1.91031 1.85735 1.96642 1.91779 1.90980 1.89894 1.90727 1.86056 1.93857 1.91331 1.91530 1.91374 1.91311 1.86849 1.98287 1.91692 1.91900 1.87727 1.89741 1.86636 2.02053 1.91825 1.91756 1.86447 1.86618 1.87035 1.85277 1.88579 1.89981 1.95896 1.95253 1.91117 1.89332 1.88396 1.94444 1.88225 1.94219 1.91566 1.93360 1.90714 1.80869 1.95812 1.95279 1.89720 1.95532 1.79584 1.89858 1.95190 1.94361 1.91260 1.93023 1.93634 1.91514 1.89188 1.89032 1.89897 1.93539 1.94148 1.91356 1.89746 1.89011 1.88439 -0.82638 1.00180 -3.06208 -3.01252 1.36054 -0.83425 1.67351 -2.78663 -0.54087 -2.97415 1.20440 -0.86963 -1.68347 0.48257 2.50262 -1.33481 2.84905 0.82150 3.12197 -1.02740 0.99603 0.99151 3.12532 -1.13443 -1.03139 1.10242 3.12586 3.11872 -1.03404 0.99135 -1.03531 1.09512 3.12050 0.98940 3.11983 -1.13797 3.12457 -1.03812 0.99910 0.99412 3.11462 -1.13135 -1.03206 1.08844 3.12565 3.12382 -1.04175 1.00567 0.99733 3.11495 -1.12082 -1.03370 1.08391 3.13134 3.10714 -1.07279 0.97636 0.97597 3.07922 -1.15481 -1.04914 1.05411 3.10326 3.09609 0.98233 -1.07162 0.97874 -1.13502 3.09421 -1.06766 3.10177 1.04781 -1.10327 0.95334 3.10985 3.05445 -1.17212 0.98440 1.03943 3.09605 -1.03063 1.04431 -1.07106 3.13000 -3.09645 1.07136 -1.01076 -1.09852 3.06929 0.98717 -1.00533 1.09463 -3.08965 3.14123 -1.04199 1.05692 1.00348 3.10344 -1.08083 -0.97230 1.14163 -3.05857 1.03357 -3.13568 -1.05270 -3.10309 -0.98916 1.09382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.009918 0.001681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.036471e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 4 5 6 7 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 18 19 19 19 20 20 20 21 21 21 17 17 17 5 6 7 8 16 18 19 10 11 22 23 12 24 25 13 26 27 14 28 29 15 30 31 16 32 33 17 34 35 36 37 20 38 39 21 40 41 42 43 44 45 46 47 1.8696 1.8713 1.8756 1.7106 1.7197 1.7422 1.5852 1.4993 1.4966 1.4975 1.5451 1.545 1.1094 1.1098 1.5445 1.1108 1.1102 1.5463 1.11 1.1101 1.5442 1.1064 1.1101 1.5445 1.1067 1.1065 1.5285 1.1103 1.1076 1.526 1.1074 1.1073 1.1053 1.1067 1.5294 1.1071 1.1027 1.5313 1.1024 1.1061 1.1034 1.1031 1.1066 1.1039 1.1043 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 5 5 5 6 6 7 4 4 4 10 10 10 11 11 22 9 9 9 12 12 24 9 9 9 13 13 26 10 10 10 14 14 28 11 11 11 15 15 30 12 12 12 16 16 32 13 13 13 17 17 34 5 5 5 14 14 36 1 1 1 2 2 3 6 6 6 20 20 38 7 7 7 21 21 40 18 18 18 42 42 43 19 19 19 45 45 46 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 7 8 7 8 8 16 18 19 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 14 36 37 36 37 37 2 3 15 3 15 15 20 38 39 38 39 39 21 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 100.4124 106.7211 113.8814 100.8205 118.7961 114.3617 120.0854 119.2326 117.2091 113.0963 109.245 109.2752 109.3756 109.3295 106.2921 113.0094 109.2331 109.2708 109.5786 109.2053 106.3235 112.6556 109.2201 109.2799 109.6232 109.4499 106.418 112.6672 109.8799 109.4249 108.802 109.2774 106.6038 111.0688 109.624 109.7407 109.6521 109.613 107.0557 113.6085 109.8303 109.9513 107.5615 108.714 106.9344 115.7692 109.9086 109.866 106.8251 106.9249 107.1627 106.1543 108.0467 108.8527 112.2351 111.8744 109.5056 108.4791 107.9448 111.4107 107.8437 111.2751 109.7604 110.7783 109.2746 103.636 112.1923 111.8898 108.6983 112.0265 102.8947 108.7825 111.8365 111.3616 109.5845 110.5928 110.9387 109.7331 108.3968 108.3075 108.8062 110.8887 111.2387 109.64 108.7164 108.2961 107.9667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 4 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 6 6 6 38 38 38 39 39 39 7 7 7 40 40 40 41 41 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 5 5 6 6 6 7 7 7 16 16 16 18 18 18 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 16 16 16 18 18 18 19 19 19 14 36 37 20 38 39 21 40 41 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 5 36 37 5 36 37 5 36 37 1 2 3 1 2 3 1 2 3 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -47.3419 57.4025 -175.4375 -172.6423 77.91 -47.8423 95.9117 -159.6377 -30.9631 -170.4026 69.0184 -49.8197 -96.4894 27.6126 143.3537 -76.5133 163.2056 47.0336 178.8516 -58.8896 57.0435 56.7853 179.0441 -65.0228 -59.1194 63.1395 179.0726 178.6513 -59.2815 56.7626 -59.3555 62.7117 178.7558 56.6527 178.7199 -65.2361 178.9901 -59.5146 57.2108 56.9249 178.4201 -64.8545 -59.165 62.3303 179.0557 178.9422 -59.7266 57.5819 57.1028 178.4341 -64.2575 -59.2654 62.0659 179.3744 178.0169 -61.4749 55.9326 55.9114 176.4196 -66.1729 -60.1203 60.388 177.7954 177.3589 56.2489 -61.4328 56.0441 -65.0659 177.2525 -61.2061 177.684 60.0023 -63.2302 54.6 178.1619 174.9909 -67.1788 56.383 59.5374 177.3677 -59.0705 59.8088 -61.3918 179.3144 -177.4383 61.3611 -57.9327 -62.9657 175.8337 56.5399 -57.6137 62.7008 -177.0377 179.9686 -59.717 60.5446 57.4862 177.8007 -61.9378 -55.7077 65.4107 -175.2433 59.2184 -179.6631 -60.3171 -177.7931 -56.6747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.46946099999985 AuxInfo=1/0/N:20,21,18,19,9,10,11,12,13,14,15,16,17,1,2,3,8,6,7,5,4/E:(1,2)(3,4)(14,15,16)(18,19)/CRV:17.1,21.4/rA:47ClClClP4OOOO1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s9;s9;s10;s11;s12;s13;s5s14;s1s2s3s15;s6;s7;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848873 0.000000 2.845764 2.845789 0.000000 10.707128 11.278590 12.397180 0.000000 10.968392 11.289109 12.320955 1.631501 0.000000 9.115685 9.856301 10.886555 1.643507 2.557130 0.000000 10.862739 11.161129 12.632776 1.653960 2.584143 2.516422 0.000000 11.722269 12.517711 13.504328 1.471030 2.611419 2.664787 2.660582 0.000000 5.480995 5.481887 6.580437 6.041035 5.856819 4.739679 6.217200 7.323653 0.000000 6.876177 6.877571 7.756696 5.216075 4.705139 4.147949 5.603660 6.499548 1.534686 0.000000 4.573766 4.574264 5.223393 7.414367 7.152392 6.062020 7.714307 8.629139 1.534705 2.535286 0.000000 7.922012 7.927384 9.087095 3.887990 3.420621 3.049028 4.116710 5.271096 2.532900 1.534362 3.898392 0.000000 3.180584 3.179822 4.109746 8.403053 8.347751 6.954995 8.549871 9.601983 2.531448 3.897551 1.534635 5.064330 0.000000 9.293182 9.301308 10.288090 3.491501 2.434233 3.223555 4.008470 4.767676 3.895769 2.532325 5.067566 1.532279 6.390070 0.000000 2.726473 2.726475 2.702637 9.768456 9.636257 8.306809 10.015394 10.924502 3.891517 5.061681 2.526395 6.386243 1.533902 7.593940 0.000000 10.439058 10.423835 11.618421 2.651594 1.456507 3.084755 2.907523 3.924127 5.083108 3.905120 6.404825 2.551045 7.614411 1.527737 8.915824 0.000000 1.765323 1.765199 1.771895 10.856237 10.865128 9.347465 10.992618 11.996014 5.071170 6.390880 3.889843 7.603989 2.540078 8.907701 1.515608 10.153772 0.000000 8.926835 10.037082 10.956511 2.628129 3.865586 1.455108 3.405125 3.022501 5.349751 5.061221 6.542829 4.215421 7.223155 4.592434 8.527490 4.536252 9.427789 0.000000 12.209003 12.474716 14.036362 2.638335 3.502894 3.826056 1.451400 3.005948 7.639692 7.021418 9.147246 5.513440 9.952687 5.263366 11.432876 3.957399 12.375346 4.483500 0.000000 9.159875 10.209623 11.411849 3.259889 4.729100 2.451933 3.345646 3.600116 5.964583 5.934593 7.235530 4.977887 7.684700 5.544304 9.066704 5.266633 9.791346 1.518111 4.173903 0.000000 13.224917 13.319860 14.850622 3.256455 3.472306 4.710768 2.453688 3.536104 8.314223 7.479437 9.795684 5.961759 10.745174 5.361758 12.190886 3.869555 13.233510 5.600917 1.518560 5.550541 0.000000 5.239698 5.700687 6.785717 5.663752 5.771240 4.202059 5.864468 6.858546 1.107706 2.175173 2.178136 2.758099 2.764182 4.182771 4.188450 5.214818 5.198950 4.561483 7.285897 5.095639 8.130080 0.000000 5.699492 5.240785 6.785994 6.312684 6.141454 5.133536 6.200606 7.679466 1.107381 2.176233 2.177910 2.765799 2.763034 4.192672 4.188407 5.194593 5.198944 5.817569 7.558376 6.209113 8.224302 1.765924 0.000000 7.317102 6.965416 7.817887 5.930075 5.165147 5.057253 6.260378 7.237067 2.176927 1.106871 2.769600 2.177812 4.195211 2.768531 5.184973 4.176471 6.572937 6.082500 7.621713 6.956133 7.903744 3.093098 2.539166 0.000000 6.961068 7.314516 7.812427 5.240113 4.725233 4.114104 5.934250 6.364974 2.176899 1.107557 2.765825 2.174275 4.192538 2.759702 5.180203 4.208164 6.568583 4.899260 7.358270 5.987957 7.812459 2.539931 3.093961 1.767144 0.000000 4.701836 5.210593 5.309471 7.427313 7.162166 6.034789 7.953778 8.524125 2.175029 2.764582 1.107567 4.188840 2.179301 5.182270 2.759915 6.590945 4.178271 6.414043 9.404343 7.275020 10.048571 2.539398 3.093816 3.092609 2.532126 0.000000 5.211123 4.703985 5.310606 7.933604 7.463488 6.717373 8.205144 9.198003 2.175300 2.764812 1.107465 4.193657 2.179228 5.189556 2.760730 6.574447 4.179453 7.361565 9.617354 8.095330 10.124961 3.094246 2.540593 2.536841 3.087095 1.767603 0.000000 7.748533 8.075706 9.228899 3.282541 3.285402 2.127157 3.576881 4.610561 2.763859 2.178412 4.189198 1.113431 5.179211 2.175598 6.564624 2.822411 7.682743 3.156421 5.025701 3.897392 5.717156 2.522683 3.092242 3.098205 2.535968 4.382168 4.733364 0.000000 8.074485 7.764602 9.239478 4.290222 3.882759 3.622672 4.083118 5.747795 2.764680 2.177451 4.195644 1.106250 5.185245 2.177991 6.573628 2.762777 7.691452 4.786657 5.392385 5.259026 5.829558 3.079158 2.535255 2.544880 3.092717 4.733146 4.398450 1.770176 0.000000 3.548869 2.746880 4.435180 8.597768 8.546599 7.226997 8.534923 9.873731 2.760050 4.188428 2.175959 5.181169 1.109006 6.571567 2.182612 7.685508 2.790768 7.574904 9.887490 7.874960 10.672363 3.085764 2.527418 4.390100 4.731378 3.096059 2.541061 5.358808 5.062636 0.000000 2.746791 3.545928 4.434977 8.131434 8.283609 6.595714 8.292026 9.247657 2.758887 4.187632 2.175898 5.176289 1.108989 6.565027 2.182587 7.698663 2.789837 6.655919 9.678885 7.026922 10.598582 2.527267 3.082195 4.732868 4.388829 2.541735 3.095919 5.049903 5.355056 1.768749 0.000000 9.599187 9.355861 10.301769 4.502629 3.246504 4.331010 4.924083 5.738668 4.173076 2.731642 5.157077 2.177441 6.553226 1.107478 7.645389 2.164982 9.013941 5.691701 6.086712 6.635380 5.989567 4.709618 4.394526 2.503859 3.027852 5.318041 5.039854 3.095885 2.579150 6.692310 6.903766 0.000000 9.372150 9.656974 10.365038 3.458228 2.415159 3.117006 4.399082 4.511447 4.213160 2.799680 5.221462 2.178905 6.600848 1.112408 7.707462 2.160043 9.064765 4.352174 5.644325 5.540193 5.763659 4.388702 4.755046 3.147294 2.565716 5.097069 5.415099 2.510145 3.098028 6.955977 6.710555 1.764942 0.000000 3.702786 2.942690 2.869208 10.168518 9.868501 8.797296 10.398949 11.379706 4.185493 5.178682 2.756975 6.569719 2.180553 7.674042 1.113927 9.037156 2.156738 9.172474 11.813257 9.769210 12.457104 4.731312 4.388034 5.061243 5.356637 3.082808 2.524405 6.924723 6.704206 2.548901 3.104221 7.563977 7.837996 0.000000 2.941969 3.702796 2.869746 9.775625 9.640116 8.284465 10.199546 10.838740 4.184133 5.177058 2.756025 6.565091 2.180596 7.667429 1.113954 9.047526 2.156745 8.426906 11.638343 9.097380 12.393237 4.386177 4.730000 5.360974 5.054536 2.522420 3.082580 6.687242 6.927725 3.104280 2.549707 7.751099 7.619272 1.773810 0.000000 10.301040 10.174637 11.613912 2.732258 2.128345 3.123125 2.338665 4.111030 5.046284 4.127578 6.482355 2.631454 7.537133 2.216175 8.927949 1.106519 10.062459 4.513978 3.391379 4.933918 3.482392 5.114878 4.954060 4.459034 4.643811 6.819539 6.699468 2.781538 2.444317 7.471898 7.578665 2.841136 3.041415 9.086150 9.173746 0.000000 11.358409 11.191668 12.375308 3.427506 1.992300 4.125331 3.619150 4.500002 5.921909 4.650529 7.164852 3.438395 8.434798 2.193542 9.681374 1.109404 10.961579 5.561254 4.377779 6.285046 3.888684 6.178574 5.985822 4.697148 4.946613 7.357800 7.195878 3.879979 3.545838 8.475735 8.612842 2.334696 2.753416 9.702456 9.821853 1.805476 0.000000 9.722839 10.976937 11.721896 2.789650 4.029787 2.112069 3.885674 2.641076 6.241766 5.815163 7.352837 5.004072 8.097437 5.119361 9.328187 4.987607 10.261283 1.108135 4.760438 2.198535 5.768887 5.485997 6.795089 6.800400 5.496636 7.099307 8.154358 4.021804 5.671279 8.530080 7.526052 6.202422 4.689771 9.973723 9.126868 5.125273 5.913513 0.000000 7.929888 9.182850 9.951604 3.483189 4.439876 1.985642 4.263293 4.007162 4.673105 4.550252 5.718556 4.022364 6.341056 4.622880 7.578483 4.918552 8.465680 1.109595 5.463941 2.191034 6.547522 3.803958 5.267727 5.626385 4.290148 5.509584 6.606847 2.965047 4.692283 6.790339 5.726389 5.668083 4.317327 8.271229 7.419741 4.958298 5.982130 1.810660 0.000000 12.138593 12.276197 14.025114 3.499065 4.358036 4.391640 1.986438 4.007958 7.751825 7.306584 9.282675 5.806816 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5.202279 6.140182 4.261851 2.833876 5.303151 2.186453 6.693034 1.110298 7.810590 2.143212 9.198005 6.563354 6.063575 7.010653 5.546551 4.792984 4.434459 2.601748 3.183791 5.510073 5.175897 3.091603 2.517805 6.801192 7.051688 0.000000 9.612065 9.800993 10.470851 4.210144 2.633908 5.024794 4.539331 5.183524 4.244257 2.790989 5.256768 2.185959 6.672407 1.107556 7.764341 2.156263 9.179994 6.499826 5.051425 7.071254 4.245904 4.453926 4.779090 3.090929 2.568601 5.148180 5.407680 2.547996 3.098385 7.027303 6.822575 1.782082 0.000000 3.772972 2.961560 2.899373 11.134102 9.485391 11.539792 12.114747 11.590487 4.218114 5.223923 2.763097 6.642559 2.185553 7.753698 1.107377 9.140354 2.129177 12.931346 12.660803 13.916984 11.748517 4.760424 4.432608 5.108466 5.377345 3.062586 2.534369 7.007907 6.789369 2.552835 3.097931 7.710195 7.844457 0.000000 2.980083 3.772928 2.887695 10.833919 9.244038 11.461772 11.851994 11.075704 4.234606 5.270434 2.804178 6.664876 2.184937 7.801059 1.107285 9.161394 2.130432 12.844279 12.229196 13.907797 11.240540 4.413148 4.772034 5.472125 5.143206 2.563575 3.153138 6.783907 7.021553 3.097904 2.517891 7.979307 7.711749 1.782140 0.000000 10.773850 10.552499 11.985604 3.076903 2.120477 2.707989 3.790913 4.457246 5.296422 4.277509 6.715110 2.819925 7.832220 2.199243 9.203695 1.105270 10.419470 4.113830 5.072377 4.725349 5.199093 5.435495 5.199697 4.503851 4.795504 7.056093 6.863521 3.085419 2.619922 7.777111 7.930557 2.556117 3.096951 9.306663 9.466012 0.000000 11.632050 11.583570 12.650554 2.942055 2.131920 3.228406 2.829440 4.428904 6.085734 4.762172 7.339195 3.537164 8.647896 2.195818 9.887286 1.106663 11.229979 4.573037 3.881008 4.806342 3.818930 6.253245 6.261536 4.911833 4.917751 7.444413 7.431217 3.809701 3.827210 8.777419 8.776611 2.480131 2.514008 9.940908 9.982505 1.806419 0.000000 13.739516 14.131646 15.639104 2.804491 4.317453 2.135264 3.496210 2.878911 9.084006 8.397400 10.592152 6.884966 11.434928 6.498758 12.910974 5.081204 13.934217 1.107055 4.454607 2.200835 5.677379 8.700022 9.038788 8.986492 8.670778 10.797158 11.068045 6.379103 6.800026 11.422759 11.136206 7.199703 6.886682 13.299381 13.071120 4.834291 5.178430 0.000000 13.487553 13.523254 15.305091 3.566892 4.598398 2.057704 4.390618 4.113997 8.750429 8.146420 10.291048 6.609325 11.070449 6.342436 12.581521 4.942884 13.554065 1.102739 5.668724 2.193775 6.757213 8.495877 8.495439 8.609752 8.636106 10.671927 10.669418 6.286199 6.244151 10.892436 10.869556 6.869816 6.990976 12.894306 12.888434 4.323583 5.152130 1.795645 0.000000 14.703462 15.283407 16.006127 3.632546 4.571460 4.630250 2.048053 4.133925 9.656953 8.419082 10.851066 7.272242 12.118742 6.113094 13.310501 5.063565 14.640913 4.997300 1.102418 4.687732 2.194519 9.480237 10.057094 8.820210 8.171307 10.656518 11.153725 7.017331 7.784668 12.450392 11.994623 6.651221 5.788406 13.535625 13.160795 5.699970 4.374262 4.905345 6.086610 0.000000 13.795147 14.634351 15.371325 2.882542 4.040228 4.228780 2.128951 2.710940 9.105040 8.066331 10.339026 6.892352 11.468411 6.048222 12.704785 5.027042 13.943319 4.579361 1.106090 4.781960 2.191369 8.732956 9.533633 8.674307 7.802876 10.125595 10.809748 6.377103 7.431642 11.828175 11.191023 6.834122 5.728848 13.069218 12.531377 5.645508 4.705915 4.160590 5.627814 1.804500 0.000000 14.861417 14.680241 16.312181 4.061075 5.043347 2.733398 3.855613 5.146313 9.611864 8.664081 11.081373 7.167420 12.104636 6.383643 13.534536 4.889887 14.673022 2.178010 5.166164 1.103425 6.337693 9.585064 9.424911 8.885540 9.078168 11.404184 11.259523 7.138962 6.901434 11.970015 12.086070 6.624796 6.950718 13.677630 13.805195 4.405521 4.560651 3.112956 2.529869 5.162662 5.496268 0.000000 15.081534 15.230311 16.611355 3.396185 4.768984 2.778813 2.765093 4.223311 9.900127 8.879692 11.344114 7.402308 12.424726 6.512661 13.826006 5.002541 15.011922 2.182102 3.771771 1.103058 5.146944 9.753462 9.902108 9.227263 9.089682 11.503451 11.617864 7.205086 7.389582 12.441104 12.315085 6.936778 6.818808 14.042484 13.960230 4.883075 4.556658 2.555545 3.109025 3.670686 3.968677 1.789563 0.000000 15.756262 15.803259 17.436935 4.555923 5.934770 3.446547 4.413772 5.145373 10.752536 9.899990 12.257636 8.368492 13.202179 7.694379 14.668390 6.168799 15.750767 2.169481 5.443566 1.106650 6.838878 10.568472 10.601324 10.260941 10.251200 12.535025 12.555116 8.138186 8.155556 13.097262 13.055670 8.100835 8.166056 14.914628 14.899732 5.773669 5.912544 2.544331 2.546496 5.396133 5.444915 1.791468 1.796785 0.000000 12.884014 13.446288 13.898368 3.793861 3.682740 5.090403 2.749541 4.528405 7.850627 6.500518 8.850552 5.662762 10.221515 4.414865 11.270333 3.938258 12.674906 6.078172 2.183767 6.124560 1.103915 7.795032 8.411850 6.835124 6.069090 8.539868 9.082685 5.559006 6.412632 10.663890 10.198048 4.916480 3.761839 11.425634 11.043561 4.917268 3.307223 6.173911 7.025673 2.546080 3.109109 6.325606 5.333676 7.081073 0.000000 11.872086 12.742131 13.196015 3.118322 3.045939 4.759326 2.830547 3.308830 7.202513 6.078600 8.253445 5.210953 9.479972 4.368144 10.584291 3.934052 11.898407 5.762784 2.188487 6.213718 1.104325 6.908401 7.821061 6.685789 5.602758 7.903624 8.694871 4.771547 6.023604 9.970363 9.277692 5.200441 3.712059 10.905075 10.319345 4.894765 3.771257 5.620401 6.658067 3.113727 2.530632 6.619888 5.554958 7.131765 1.794583 0.000000 13.472259 14.384900 14.669974 4.396354 4.664391 5.923546 3.459725 4.527714 8.860769 7.656078 9.820831 6.862308 11.100763 5.838520 12.120439 5.349805 13.470680 6.682535 2.169603 6.799807 1.106216 8.617648 9.511172 8.153707 7.100105 9.390275 10.195597 6.518011 7.673826 11.635918 10.928981 6.501119 5.111232 12.395601 11.783101 6.299522 4.887460 6.481243 7.698595 2.535214 2.545325 7.250576 5.920655 7.611996 1.791384 1.787988 0.000000 0.4823721 0.0388211 0.0381900 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 274 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 89768 LenC2= 12832 LenP2D= 37140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.36D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 267 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2531.18223294007 -2530.67673968366 0.505493256403 -2531.60032699155 -0.923587307887 -2531.73932361843 -0.138996626886 -2531.83617338060 -0.096849762170 -2531.85714363694 -0.020970256339 -2531.85984624533 -0.002702608383 -2531.86004097030 -0.000194724971 -2531.86006170919 -0.000020738889 -2531.86027877466 -0.000217065472 -2531.86027897751 -0.000000202855 -2531.86027990571 -0.000000928195 -2531.86028099828 -0.000001092570 -2531.86028106259 -0.000000064310 -2531.86028106592 -0.000000003336 -2531.86028106610 -0.000000000171 -2531.86028106611 -0.000000000011 -2531.86028107 17 2.524683108457e+03 -1.062339439518e+04 3.246895431911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.25857571e-01 1.71835672e-01 8.03644852e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016713665 -0.043987980 -0.023228914 -0.003128937 0.000847924 0.052445890 0.045154931 0.017355980 -0.018423370 0.052239651 0.022571663 0.047300583 -0.006442905 0.024311384 -0.006798928 0.024036561 -0.000073800 -0.006037423 0.005226835 -0.012354569 0.023439999 -0.089481462 -0.033595510 -0.085429033 0.001785769 0.004416012 -0.003022164 -0.002835322 -0.004190728 0.003258613 -0.000006841 -0.003451922 0.001902938 0.002421413 -0.003406850 -0.004191277 -0.002096856 0.000191206 0.000372887 0.004098467 0.002700515 0.000766082 -0.005603915 0.006938722 -0.003131096 0.000810995 0.029094110 0.005401819 -0.010982311 0.021706989 -0.010922967 0.021096563 -0.009885157 -0.010427598 -0.009243562 -0.012043581 0.020922852 -0.002977938 -0.008670594 0.004928031 -0.008172839 0.006704013 -0.001541057 -0.000118686 -0.000602656 -0.001585653 0.000395475 0.001084379 0.001435799 0.001057298 0.001617527 0.001728254 -0.000241469 -0.001015637 -0.001540722 -0.000384630 -0.000889467 -0.001447349 0.000189113 0.000958439 0.001544579 0.001276202 0.006391307 0.001197445 0.001082993 0.002136543 0.002954950 0.000754651 0.001732069 -0.001191080 0.000721352 0.001669115 -0.001205813 0.001380039 0.000249384 0.002272207 -0.001827160 -0.000429662 0.003905239 0.000501421 -0.005308932 0.001097343 0.000977832 -0.003634821 0.003979518 0.000784794 -0.000100425 -0.001752915 0.004959386 -0.001770008 0.004383926 0.001043570 -0.000595700 0.001236737 -0.004603326 -0.006015220 -0.002269890 -0.007218124 0.001275919 -0.002649199 -0.000534987 0.001320605 0.001142049 0.002796617 0.001910145 0.000900368 -0.005014751 0.001343935 -0.000803035 0.002649574 -0.004439259 -0.003528485 0.003504194 0.000700747 0.003646080 0.001109288 -0.000328409 -0.004281429 -0.004425298 -0.002437747 0.003245211 0.089481462 0.015981133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2531.91556108143 -2531.91557577636 -0.000014694926 -2531.91557583400 -0.000000057641 -2531.91557585231 -0.000000018308 -2531.91557590386 -0.000000051549 -2531.91557590865 -0.000000004795 -2531.91557590874 -0.000000000085 -2531.91557590889 -0.000000000153 -2531.91557591 8 2.522843013932e+03 -1.032117900009e+04 3.097220841002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719244 -100.719170 -100.717753 -76.516179 -18.795406 -18.794701 -18.794166 -18.749520 -10.078159 -9.962687 -9.960768 -9.957401 -9.935221 -9.907710 -9.902503 -9.901067 -9.896793 -9.893915 -9.893813 -9.892647 -9.889670 -9.198050 -9.197975 -9.196558 -7.024427 -7.024344 -7.022959 -7.009861 -7.009794 -7.009709 -7.009652 -7.008369 -7.008222 -6.485170 -4.701594 -4.701373 -4.700973 -0.983167 -0.931130 -0.930529 -0.880883 -0.854894 -0.759680 -0.758467 -0.743541 -0.727450 -0.702067 -0.694215 -0.689059 -0.656489 -0.611616 -0.595390 -0.568754 -0.561449 -0.532276 -0.528164 -0.519843 -0.512170 -0.471622 -0.463762 -0.454519 -0.432964 -0.429481 -0.424891 -0.423252 -0.421483 -0.417862 -0.403434 -0.394635 -0.388814 -0.379157 -0.377116 -0.371808 -0.361736 -0.353311 -0.350270 -0.344556 -0.340671 -0.334392 -0.331451 -0.329769 -0.314688 -0.310536 -0.308090 -0.301910 -0.300022 -0.298491 -0.291117 -0.289951 -0.287573 -0.286363 -0.279076 -0.276959 -0.274134 -0.270116 -0.263280 -0.262724 -0.260158 -0.248984 -0.243572 -0.239561 -0.090315 -0.059568 -0.042998 -0.038239 0.012420 0.023607 0.046333 0.072799 0.077418 0.081944 0.085957 0.092852 0.094345 0.097120 0.103433 0.106699 0.110681 0.119109 0.122421 0.126283 0.130017 0.136935 0.141830 0.148697 0.152346 0.159766 0.161041 0.163516 0.166073 0.170564 0.172381 0.176973 0.181048 0.181601 0.184071 0.186993 0.192394 0.193618 0.195557 0.197699 0.202101 0.218749 0.224319 0.234159 0.237856 0.239934 0.249133 0.253806 0.257951 0.268346 0.271727 0.281562 0.284785 0.292823 0.295758 0.301095 0.301581 0.306021 0.308096 0.311447 0.315776 0.331462 0.335926 0.339493 0.345367 0.355874 0.360249 0.364990 0.368548 0.382829 0.399636 0.415340 0.417688 0.422728 0.432160 0.436499 0.444794 0.449075 0.477266 0.480975 0.495434 0.498429 0.515859 0.526113 0.538095 0.542014 0.561330 0.567026 0.602617 0.609208 0.610894 0.642411 0.654873 0.661096 0.687217 0.690792 0.699503 0.713688 0.730507 0.732743 0.738901 0.753572 0.769077 0.794104 0.804890 0.812382 0.819697 0.838498 0.866479 0.868681 0.879464 0.892833 0.894637 0.900221 0.920404 0.929137 0.935790 0.940228 0.954039 0.957779 0.977514 0.981905 0.990858 0.999244 1.001228 1.023447 1.041294 1.044766 1.058244 1.060954 1.071598 1.072024 1.080407 1.084145 1.096088 1.120536 1.126107 1.132082 1.144367 1.149506 1.159382 1.172134 1.180095 1.194706 1.212062 1.242994 1.254310 1.292148 1.305782 1.341932 1.425705 1.511540 1.528474 1.534606 1.599056 1.791238 4.645833 4.699465 4.742857 5.852050 5.857502 5.873557 5.880152 5.895412 5.903308 5.904191 5.906076 5.911830 6.246548 8.594903 8.707617 8.718808 22.415205 22.466883 22.471555 22.491002 22.537237 22.574244 22.603459 22.604425 22.617262 22.633302 22.663208 22.678497 22.684370 41.437115 41.447201 41.492572 41.567011 166.606322 217.472184 217.589304 217.602541 137.016922 137.016923 137.016896 106.133369 29.117736 29.117543 29.117930 29.118809 15.962277 15.960557 15.960472 15.959370 15.956586 15.957618 15.957139 15.958121 15.956857 15.958058 15.956854 15.958098 15.957969 21.398131 21.398127 21.398162 20.478576 20.478594 20.478554 20.497754 20.497743 20.497871 20.497848 20.497753 20.497909 15.609556 14.675999 14.675603 14.674958 2.462570 2.664936 2.648856 2.849800 2.193219 3.154898 3.131632 1.448857 1.494931 1.590661 1.574827 1.554202 1.645898 1.762444 1.742316 1.543058 1.737898 1.873903 1.436987 1.413613 1.638868 1.571386 1.578845 1.269539 1.562727 1.148689 1.220911 1.352518 1.427475 1.237751 1.429212 1.487052 1.340452 1.668390 1.392788 1.340345 1.339746 1.318303 1.398632 1.443953 1.238845 1.298488 1.412229 1.317934 1.617933 1.506309 1.503165 1.927541 1.972356 2.017379 1.858416 1.663513 1.365308 1.708095 1.152396 2.191828 2.447831 2.095389 2.608792 2.117329 2.082631 2.204318 2.334889 2.316265 3.002748 3.402542 2.577086 2.560950 2.655058 2.697417 2.170144 1.442506 1.249438 1.484802 1.481718 1.337589 1.344070 1.204973 1.286702 1.312890 1.398839 1.357407 1.398978 1.237563 1.277618 1.410141 1.040261 1.098344 1.482411 1.121606 1.157584 1.189200 1.225394 1.245515 1.280128 1.267912 1.239010 1.236293 1.192488 1.214126 1.241895 1.274806 1.322121 1.303949 1.483193 1.327550 1.639725 1.581659 1.407797 1.419297 1.394118 1.424832 1.332326 1.575429 1.533008 1.393439 1.334929 1.170253 1.460833 1.190602 1.635569 1.415807 1.520754 1.605661 1.509481 1.841061 2.212143 1.806929 2.171928 1.977859 1.937878 1.706907 1.817285 1.904071 2.225377 2.465100 2.026419 2.302742 1.860548 2.143246 2.065729 2.328175 1.727951 2.536258 2.741245 2.118066 2.478647 1.676693 2.328087 2.267563 2.812262 2.407689 3.029692 2.524102 3.113605 2.612410 2.550082 2.411511 2.908372 2.945444 2.693834 2.763336 3.145883 2.990482 3.295929 2.667540 2.692948 2.708796 2.587978 2.767985 2.741236 3.019271 2.984875 2.899663 2.933264 3.021838 2.929878 3.109516 3.025716 3.581278 3.188662 2.796041 3.202911 3.292281 2.965710 2.719332 2.982427 3.001188 3.066216 2.991051 3.051467 3.207235 2.878975 2.685944 2.594222 2.619712 2.669329 2.755247 2.838445 2.769605 2.676964 2.753609 2.634006 2.631067 2.823300 2.625178 2.688156 2.725450 2.821539 2.805520 2.903368 2.717063 2.872015 2.911953 2.846192 4.638730 3.038635 4.786016 4.981270 5.395660 11.474061 11.473646 11.497955 16.523735 16.525433 16.534912 16.540984 16.531903 16.524657 16.522590 16.575334 16.551923 25.457656 34.766860 34.790123 34.796063 57.404754 57.406332 57.406178 57.410153 57.409985 57.407629 57.401741 57.380522 57.380909 57.395236 57.383374 57.377237 57.371316 105.851534 105.850494 105.848410 105.841961 431.460151 561.678020 561.805953 561.819368 2.522843013932D+03 PT27409.800S 2017-11-23T12:19:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl Cl P O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.156674 0.157258 0.163591 1.457176 -0.489326 -0.537449 -0.513782 -0.609183 -0.394871 -0.387811 -0.388659 -0.413663 -0.345697 -0.380876 -0.248500 -0.335836 -0.857512 -0.271067 -0.274856 -0.667244 -0.671849 0.200519 0.201072 0.191357 0.198616 0.202970 0.202073 0.273920 0.195393 0.219562 0.218673 0.201519 0.236759 0.250940 0.250946 0.240678 0.220531 0.250583 0.218955 0.221802 0.239707 0.245969 0.235260 0.224050 0.230901 0.255083 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74387 1.22398 0.97476 1.01127 1.09241 0.91179 1.80304 1.80078 1.78291 0.22718 0.22752 0.22933 0.92811 0.89800 0.66597 0.95097 0.90215 0.54898 0.74387 1.22398 0.97476 1.01128 1.09212 0.91193 1.80122 1.79036 1.79517 0.22740 0.22860 0.22808 0.90412 0.76243 0.82516 0.92461 0.69402 0.78700 0.74387 1.22397 0.97487 1.01101 1.09271 0.91072 1.79276 1.79102 1.80293 0.22831 0.22854 0.22725 0.79401 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl Cl P O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.077001 0.073923 0.083500 1.411853 -0.526103 -0.529927 -0.511009 -0.612176 -0.389652 -0.373672 -0.376015 -0.361839 -0.345574 -0.397927 -0.258111 -0.273884 -0.614545 -0.240496 -0.265080 -0.639603 -0.650713 0.204265 0.197657 0.186549 0.195329 0.198726 0.196793 0.235127 0.185972 0.217349 0.220113 0.199284 0.213845 0.253920 0.255167 0.234513 0.229127 0.225699 0.230131 0.225359 0.240874 0.228408 0.246740 0.209601 0.222511 0.249102 0.217888 0.00000 -1.75755426e+00 5.80311162e-01 1.47592140e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4673 1.4750 3.7514 6.0171 -172.9707 -146.2067 -162.9909 0.8533 -1.1462 -4.7068 -12.2480 14.5161 -2.2681 0.8533 -1.1462 -4.7068 -952.3736 -82.1780 57.6706 -193.9826 -39.8526 76.0330 -114.2508 -4.8021 16.9537 30.0880 -32351.6562 -2415.1206 -1293.8036 -2466.6323 1144.7113 -2150.4497 151.3400 607.8469 159.7376 -5037.5560 -5433.1008 -658.8193 -27.5316 218.6125 -872.2400 0 -2531.9155759 5.879E-9 8.502E-6 -9.1060621,10.7923588,-1.6862967,0.6344006,-0.8521743,-3.4993644 C01 [X(C13H26Cl3O4P1)] -1.7575543 0.5803112 1.4759214 @ -0.000003979 -0.000003818 -0.000013537 -0.000003547 0.000001579 -0.000011471 -0.000003544 -0.000006095 -0.000002365 0.000018432 0.000028577 0.000037890 -0.000028747 -0.000007124 -0.000014309 0.000025907 -0.000004090 -0.000001109 0.000009344 -0.000022026 -0.000011121 -0.000013522 -0.000002251 -0.000026233 -0.000003741 -0.000003305 -0.000000468 0.000001823 0.000002483 -0.000000451 0.000007326 -0.000001774 -0.000001308 -0.000006156 0.000000800 -0.000001831 -0.000010478 -0.000002331 0.000000471 0.000002244 -0.000000478 0.000001682 0.000004764 0.000001044 -0.000011119 0.000026784 -0.000003153 0.000006756 0.000008237 -0.000013081 0.000023607 -0.000022941 0.000000459 -0.000000473 0.000011086 0.000004418 0.000010284 0.000003581 0.000000127 0.000002374 0.000001670 0.000006864 0.000001175 -0.000001299 -0.000000415 0.000000496 -0.000000802 -0.000003338 -0.000000037 0.000001761 -0.000002233 -0.000001057 0.000001504 -0.000001257 0.000001289 0.000003436 -0.000002556 0.000001505 0.000000559 -0.000001749 -0.000002093 0.000002453 -0.000003467 0.000006675 0.000001784 -0.000001252 -0.000002632 0.000001714 -0.000000995 -0.000000835 -0.000000441 0.000001599 -0.000000219 0.000001528 -0.000000840 -0.000004243 -0.000002181 0.000005940 0.000002306 0.000002435 -0.000003322 -0.000003706 0.000003223 -0.000004376 -0.000001131 -0.000017876 0.000006070 0.000001342 -0.000004355 0.000000566 -0.000000062 -0.000000213 0.000006296 0.000005706 0.000000011 0.000003854 0.000002751 0.000000197 0.000007030 -0.000002903 -0.000001661 0.000001383 0.000002769 -0.000003624 0.000003653 0.000000129 -0.000010285 -0.000000176 0.000002886 -0.000003895 0.000001119 0.000000844 0.000002041 0.000002900 0.000000942 0.000000173 0.000004522 -0.000000655 -0.000000731 0.000004214 0.000001490 357.46946099999985 AuxInfo=1/0/N:20,21,18,19,9,10,11,12,13,14,15,16,17,1,2,3,8,6,7,5,4/E:(1,2)(3,4)(14,15,16)(18,19)/CRV:17.1,21.4/rA:47ClClClP4OOOO1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s9;s9;s10;s11;s12;s13;s5s14;s1s2s3s15;s6;s7;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000215796 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C13H26Cl3O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.46946099999985 0 1 AuxInfo=1/0/N:20,21,18,19,9,10,11,12,13,14,15,16,17,1,2,3,8,6,7,5,4/E:(1,2)(3,4)(14,15,16)(18,19)/CRV:17.1,21.4/rA:47ClClClP4OOOO1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s9;s9;s10;s11;s12;s13;s5s14;s1s2s3s15;s6;s7;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19277.inp" -scrdir="/scratch/" chk=000215796-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000215796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000054 0.078407 0.024911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.582517e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2169.1995315292 294 656 294 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.46946099999985 AuxInfo=1/0/N:20,21,18,19,9,10,11,12,13,14,15,16,17,1,2,3,8,6,7,5,4/E:(1,2)(3,4)(14,15,16)(18,19)/CRV:17.1,21.4/rA:47ClClClP4OOOO1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s9;s9;s10;s11;s12;s13;s5s14;s1s2s3s15;s6;s7;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.035553 0.000000 3.028818 3.028246 0.000000 11.915894 12.396577 13.548634 0.000000 10.510430 10.886872 11.965563 1.710611 0.000000 12.400422 12.544702 14.034044 1.719706 2.635701 0.000000 13.224765 13.638970 14.629457 1.742182 2.770608 2.667863 0.000000 11.900855 12.728118 13.788005 1.585211 2.763096 2.845447 2.797586 0.000000 5.640690 5.634659 6.723519 6.962291 5.352672 7.348115 8.065953 7.467384 0.000000 7.063656 7.014552 7.889554 6.049610 4.353243 6.525207 6.918175 6.766005 1.545098 0.000000 4.706774 4.672511 5.319462 8.376690 6.735085 8.848753 9.386557 8.843099 1.544961 2.578189 0.000000 8.130099 8.113810 9.261366 4.631183 2.969048 4.989707 5.600433 5.459384 2.576478 1.544460 3.958461 0.000000 3.289926 3.305581 4.240097 9.417550 7.855093 9.810448 10.581251 9.742044 2.572637 3.956739 1.546321 5.149100 0.000000 9.529026 9.474119 10.455833 4.046258 2.420694 4.497372 4.579058 5.167075 3.953757 2.570630 5.148816 1.544203 6.490478 0.000000 2.811951 2.811180 2.789616 10.795780 9.198783 11.262014 11.875563 11.112956 3.935866 5.126418 2.548290 6.473311 1.544517 7.697010 0.000000 10.656577 10.640328 11.805975 2.783101 1.499347 3.042982 3.304068 4.143424 5.147587 3.943817 6.487865 2.571302 7.720212 1.528542 9.023628 0.000000 1.869558 1.871259 1.875576 11.970797 10.430210 12.373326 13.151402 12.196841 5.170941 6.497784 3.946065 7.746801 2.600721 9.057398 1.526046 10.317098 0.000000 13.618210 13.781465 15.377049 2.776899 4.063386 1.496642 3.378340 3.395747 8.736379 7.989251 10.255872 6.449062 11.143570 5.989153 12.622707 4.517118 13.675240 0.000000 13.683171 14.348417 15.074898 2.768273 3.664398 4.050386 1.497464 3.170469 8.742421 7.574316 9.951733 6.422089 11.173724 5.389373 12.383273 4.381352 13.684034 4.610703 0.000000 14.875750 14.912024 16.472303 3.615332 4.904128 2.490588 3.464216 4.438587 9.764628 8.855887 11.253021 7.334783 12.248110 6.605810 13.693628 5.078317 14.815927 1.529398 4.644870 0.000000 12.890668 13.649043 14.115972 3.408387 3.615923 4.904937 2.511395 3.791482 8.060108 6.834572 9.113769 5.922619 10.398340 4.865692 11.491957 4.268412 12.841215 5.773263 1.531268 5.950484 0.000000 5.413403 5.911607 6.951450 6.649276 5.147072 7.143266 7.891772 6.931661 1.109402 2.179010 2.180582 2.794503 2.811135 4.241092 4.231903 5.255561 5.323473 8.476258 8.498685 9.617678 7.852322 0.000000 5.828549 5.373595 6.943178 7.157399 5.612933 7.283950 8.332487 7.740320 1.109778 2.179681 2.180265 2.813463 2.789219 4.243282 4.228726 5.283138 5.289670 8.612532 9.166371 9.650273 8.634953 1.775715 0.000000 7.489410 7.045020 7.928440 6.659982 4.963504 6.999077 7.358325 7.550052 2.179865 1.110760 2.813338 2.183778 4.243500 2.794106 5.247791 4.236237 6.655797 8.467943 8.069399 9.200983 7.321807 3.094644 2.528002 0.000000 7.162423 7.455152 7.918389 6.132984 4.451443 6.876892 6.874150 6.740761 2.179914 1.110169 2.799198 2.178506 4.248472 2.805693 5.234779 4.221207 6.669948 8.354329 7.317945 9.190401 6.391513 2.540426 3.095077 1.777478 0.000000 4.839652 5.312041 5.367961 8.427541 6.792248 9.102820 9.349292 8.808676 2.178989 2.815890 1.109968 4.246308 2.185399 5.275419 2.766902 6.660674 4.223130 10.532615 9.752528 11.511396 8.783040 2.525708 3.094790 3.157181 2.579636 0.000000 5.328877 4.735342 5.375295 8.824308 7.140001 9.206380 9.708595 9.452628 2.179827 2.797075 1.110052 4.246228 2.183222 5.256424 2.781660 6.666043 4.205986 10.637301 10.322395 11.529550 9.469095 3.095504 2.543288 2.574232 3.103274 1.777848 0.000000 7.989109 8.329065 9.436584 4.144506 2.577563 4.693024 5.335707 4.699131 2.824448 2.184380 4.256443 1.106365 5.287918 2.170223 6.667388 2.780136 7.862974 6.103225 6.068216 7.144204 5.611712 2.587523 3.166162 3.100322 2.528594 4.434417 4.788608 0.000000 8.255894 7.937053 9.426947 4.896772 3.393954 4.872289 5.963264 5.800008 2.800777 2.181323 4.250115 1.110131 5.260040 2.179186 6.658963 2.821748 7.827952 6.257738 6.974425 7.164896 6.673267 3.104429 2.580453 2.546646 3.095683 4.784003 4.454602 1.777177 0.000000 3.628866 2.841434 4.571683 9.581416 8.050422 9.781113 10.798719 9.977170 2.817215 4.248463 2.183001 5.282134 1.106738 6.674687 2.181777 7.819698 2.834099 11.067493 11.521140 12.173571 10.859773 3.163615 2.577541 4.424905 4.785033 3.099424 2.528500 5.496814 5.157982 0.000000 2.862775 3.726994 4.583345 9.197824 7.726311 9.661920 10.461368 9.347837 2.802038 4.253086 2.184335 5.267597 1.106511 6.679326 2.181106 7.800775 2.871998 10.943462 11.000091 12.135201 10.257291 2.584853 3.103774 4.784989 4.460214 2.547343 3.098883 5.172370 5.427168 1.779776 0.000000 9.872573 9.510399 10.519698 4.886729 3.381342 5.113201 5.202278 6.140183 4.261851 2.833876 5.303150 2.186453 6.693034 1.110298 7.810590 2.143212 9.198005 6.563355 6.063576 7.010653 5.546552 4.792983 4.434459 2.601748 3.183790 5.510073 5.175897 3.091603 2.517805 6.801192 7.051688 0.000000 9.612064 9.800993 10.470851 4.210143 2.633908 5.024794 4.539330 5.183524 4.244257 2.790988 5.256768 2.185958 6.672406 1.107556 7.764341 2.156263 9.179994 6.499827 5.051425 7.071254 4.245904 4.453925 4.779089 3.090929 2.568601 5.148179 5.407680 2.547996 3.098384 7.027303 6.822574 1.782082 0.000000 3.772972 2.961560 2.899373 11.134102 9.485390 11.539791 12.114747 11.590487 4.218113 5.223924 2.763097 6.642559 2.185553 7.753698 1.107377 9.140354 2.129177 12.931347 12.660803 13.916984 11.748517 4.760424 4.432609 5.108466 5.377345 3.062585 2.534369 7.007907 6.789369 2.552835 3.097931 7.710195 7.844456 0.000000 2.980083 3.772929 2.887696 10.833918 9.244038 11.461771 11.851993 11.075703 4.234605 5.270434 2.804178 6.664876 2.184937 7.801059 1.107285 9.161394 2.130432 12.844279 12.229196 13.907796 11.240539 4.413148 4.772034 5.472124 5.143205 2.563575 3.153137 6.783908 7.021552 3.097904 2.517892 7.979306 7.711748 1.782139 0.000000 10.773850 10.552499 11.985604 3.076902 2.120478 2.707989 3.790912 4.457246 5.296422 4.277509 6.715110 2.819925 7.832220 2.199242 9.203695 1.105270 10.419470 4.113830 5.072377 4.725349 5.199094 5.435495 5.199697 4.503851 4.795504 7.056093 6.863522 3.085419 2.619923 7.777112 7.930557 2.556116 3.096950 9.306663 9.466012 0.000000 11.632050 11.583571 12.650555 2.942055 2.131920 3.228406 2.829440 4.428904 6.085735 4.762172 7.339195 3.537165 8.647896 2.195818 9.887286 1.106663 11.229979 4.573038 3.881008 4.806342 3.818930 6.253245 6.261536 4.911833 4.917751 7.444412 7.431217 3.809701 3.827211 8.777419 8.776610 2.480131 2.514009 9.940908 9.982505 1.806419 0.000000 13.739516 14.131646 15.639103 2.804491 4.317452 2.135263 3.496210 2.878911 9.084006 8.397399 10.592151 6.884965 11.434928 6.498757 12.910974 5.081203 13.934217 1.107054 4.454607 2.200834 5.677380 8.700021 9.038787 8.986492 8.670778 10.797157 11.068045 6.379102 6.800025 11.422759 11.136205 7.199702 6.886681 13.299381 13.071119 4.834291 5.178430 0.000000 13.487553 13.523254 15.305091 3.566892 4.598398 2.057704 4.390618 4.113997 8.750429 8.146419 10.291048 6.609325 11.070448 6.342435 12.581521 4.942884 13.554065 1.102740 5.668724 2.193775 6.757214 8.495877 8.495438 8.609752 8.636106 10.671927 10.669418 6.286198 6.244151 10.892437 10.869555 6.869816 6.990976 12.894305 12.888434 4.323583 5.152130 1.795645 0.000000 14.703462 15.283408 16.006127 3.632547 4.571460 4.630250 2.048053 4.133926 9.656953 8.419082 10.851066 7.272242 12.118741 6.113094 13.310501 5.063565 14.640914 4.997299 1.102419 4.687732 2.194519 9.480236 10.057094 8.820210 8.171307 10.656518 11.153725 7.017331 7.784668 12.450392 11.994623 6.651222 5.788406 13.535625 13.160795 5.699970 4.374261 4.905344 6.086611 0.000000 13.795147 14.634351 15.371324 2.882542 4.040228 4.228780 2.128951 2.710940 9.105040 8.066331 10.339026 6.892351 11.468411 6.048221 12.704785 5.027042 13.943319 4.579361 1.106090 4.781960 2.191369 8.732955 9.533632 8.674307 7.802876 10.125595 10.809747 6.377103 7.431642 11.828175 11.191022 6.834122 5.728848 13.069217 12.531376 5.645508 4.705914 4.160590 5.627814 1.804501 0.000000 14.861417 14.680241 16.312181 4.061075 5.043347 2.733398 3.855613 5.146313 9.611864 8.664081 11.081373 7.167420 12.104636 6.383642 13.534536 4.889886 14.673022 2.178010 5.166164 1.103426 6.337693 9.585063 9.424911 8.885540 9.078168 11.404184 11.259523 7.138962 6.901434 11.970015 12.086070 6.624796 6.950718 13.677630 13.805194 4.405521 4.560651 3.112956 2.529870 5.162662 5.496268 0.000000 15.081533 15.230311 16.611355 3.396185 4.768984 2.778813 2.765093 4.223311 9.900127 8.879692 11.344114 7.402308 12.424726 6.512661 13.826006 5.002540 15.011922 2.182102 3.771772 1.103057 5.146944 9.753461 9.902108 9.227263 9.089682 11.503451 11.617864 7.205085 7.389582 12.441104 12.315085 6.936778 6.818808 14.042484 13.960229 4.883075 4.556658 2.555545 3.109025 3.670685 3.968677 1.789562 0.000000 15.756261 15.803259 17.436935 4.555923 5.934770 3.446547 4.413772 5.145373 10.752536 9.899990 12.257636 8.368491 13.202179 7.694379 14.668390 6.168799 15.750767 2.169481 5.443566 1.106649 6.838878 10.568471 10.601323 10.260941 10.251200 12.535025 12.555115 8.138185 8.155556 13.097263 13.055669 8.100835 8.166056 14.914628 14.899732 5.773669 5.912544 2.544331 2.546496 5.396132 5.444914 1.791469 1.796785 0.000000 12.884014 13.446289 13.898369 3.793861 3.682740 5.090403 2.749541 4.528405 7.850628 6.500518 8.850552 5.662762 10.221516 4.414866 11.270334 3.938258 12.674907 6.078172 2.183767 6.124559 1.103915 7.795032 8.411850 6.835125 6.069090 8.539868 9.082685 5.559006 6.412633 10.663891 10.198048 4.916481 3.761839 11.425635 11.043561 4.917268 3.307222 6.173910 7.025673 2.546079 3.109108 6.325605 5.333675 7.081072 0.000000 11.872086 12.742132 13.196015 3.118322 3.045939 4.759326 2.830546 3.308830 7.202513 6.078600 8.253445 5.210953 9.479973 4.368145 10.584291 3.934052 11.898408 5.762784 2.188486 6.213718 1.104325 6.908401 7.821061 6.685789 5.602758 7.903624 8.694872 4.771548 6.023605 9.970364 9.277692 5.200442 3.712059 10.905075 10.319345 4.894765 3.771257 5.620401 6.658067 3.113726 2.530632 6.619888 5.554957 7.131765 1.794583 0.000000 13.472259 14.384900 14.669974 4.396355 4.664392 5.923547 3.459725 4.527714 8.860770 7.656079 9.820831 6.862308 11.100764 5.838521 12.120439 5.349806 13.470681 6.682535 2.169603 6.799807 1.106216 8.617648 9.511173 8.153707 7.100106 9.390276 10.195598 6.518012 7.673827 11.635918 10.928982 6.501120 5.111233 12.395602 11.783101 6.299522 4.887460 6.481244 7.698596 2.535215 2.545325 7.250576 5.920655 7.611996 1.791385 1.787988 0.000000 C13H26Cl3O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.46946099999985 AuxInfo=1/0/N:20,21,18,19,9,10,11,12,13,14,15,16,17,1,2,3,8,6,7,5,4/E:(1,2)(3,4)(14,15,16)(18,19)/CRV:17.1,21.4/rA:47ClClClP4OOOO1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s9;s9;s10;s11;s12;s13;s5s14;s1s2s3s15;s6;s7;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4823721 0.0388211 0.0381900 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 89768 LenC2= 12832 LenP2D= 37140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.36D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 266 266 266 267 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2531.22205258668 -2528.79586411851 2.426188468175 -2519.89651125701 8.899352861500 -2530.88042546983 -10.983914212828 -2531.84404409441 -0.963618624579 -2531.82445621619 0.019587878225 -2531.87141230856 -0.046956092374 -2531.91360631663 -0.042194008067 -2531.91526779777 -0.001661481141 -2531.91536891453 -0.000101116755 -2531.91537539781 -0.000006483286 -2531.91552364303 -0.000148245216 -2531.91552419421 -0.000000551178 -2531.91552417612 0.000000018084 -2531.91552504947 -0.000000873346 -2531.91552510761 -0.000000058141 -2531.91552511129 -0.000000003684 -2531.91552511149 -0.000000000193 -2531.91552511142 0.000000000066 -2531.91552511 19 2.522843507325e+03 -1.032117980426e+04 3.097221240290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 402653184 MDV= 402474587 LenX= 402474587 LenY= 402387710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652416 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 2.32D+02 3.76D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 8.28D+01 2.24D+00. 141 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 3.00D-01 7.77D-02. 141 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 1.72D-04 1.85D-03. 72 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 6.05D-08 2.27D-05. 7 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 4.42D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 1.01D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 645 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.830 -10.510 198.080 7.619 1.845 184.180 322.879 -16.570 331.451 17.029 12.975 355.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4636.700S 2017-11-23T12:38:54.000+01:00 -100.71925 -100.71917 -100.71774 -76.51616 -18.79541 -18.79466 -18.79419 -18.74949 -10.07816 -9.96269 -9.96077 -9.95740 -9.93522 -9.90771 -9.90250 -9.90107 -9.89679 -9.89391 -9.89382 -9.89264 -9.88967 -9.19805 -9.19798 -9.19655 -7.02443 -7.02435 -7.02295 -7.00986 -7.00980 -7.00971 -7.00966 -7.00836 -7.00821 -6.48515 -4.70158 -4.70136 -4.70096 -0.98316 -0.93112 -0.93054 -0.88087 -0.85490 -0.75968 -0.75847 -0.74354 -0.72745 -0.70207 -0.69422 -0.68906 -0.65649 -0.61161 -0.59539 -0.56876 -0.56145 -0.53227 -0.52816 -0.51984 -0.51217 -0.47162 -0.46376 -0.45452 -0.43296 -0.42948 -0.42489 -0.42325 -0.42148 -0.41786 -0.40343 -0.39463 -0.38882 -0.37915 -0.37712 -0.37181 -0.36173 -0.35331 -0.35027 -0.34455 -0.34067 -0.33439 -0.33145 -0.32977 -0.31469 -0.31053 -0.30809 -0.30191 -0.30002 -0.29849 -0.29111 -0.28995 -0.28757 -0.28636 -0.27908 -0.27696 -0.27414 -0.27012 -0.26328 -0.26273 -0.26015 -0.24896 -0.24357 -0.23954 -0.09032 -0.05955 -0.04300 -0.03824 0.01246 0.02362 0.04636 0.07280 0.07742 0.08196 0.08596 0.09283 0.09435 0.09712 0.10344 0.10670 0.11069 0.11911 0.12242 0.12628 0.13002 0.13694 0.14183 0.14870 0.15234 0.15976 0.16104 0.16351 0.16607 0.17056 0.17238 0.17698 0.18105 0.18161 0.18407 0.18700 0.19240 0.19361 0.19555 0.19770 0.20210 0.21875 0.22432 0.23416 0.23785 0.23993 0.24912 0.25380 0.25797 0.26836 0.27173 0.28153 0.28479 0.29283 0.29578 0.30110 0.30159 0.30602 0.30810 0.31143 0.31578 0.33147 0.33595 0.33950 0.34537 0.35589 0.36025 0.36500 0.36855 0.38284 0.39965 0.41534 0.41769 0.42272 0.43217 0.43649 0.44481 0.44908 0.47727 0.48098 0.49545 0.49843 0.51586 0.52613 0.53818 0.54213 0.56132 0.56703 0.60261 0.60920 0.61087 0.64241 0.65488 0.66110 0.68720 0.69076 0.69951 0.71368 0.73046 0.73275 0.73888 0.75361 0.76909 0.79411 0.80489 0.81237 0.81968 0.83849 0.86650 0.86869 0.87949 0.89283 0.89464 0.90023 0.92040 0.92915 0.93579 0.94024 0.95404 0.95778 0.97752 0.98191 0.99086 0.99925 1.00124 1.02344 1.04130 1.04477 1.05824 1.06095 1.07160 1.07201 1.08040 1.08415 1.09608 1.12054 1.12611 1.13209 1.14437 1.14951 1.15938 1.17214 1.18010 1.19471 1.21206 1.24301 1.25431 1.29216 1.30579 1.34194 1.42570 1.51153 1.52847 1.53462 1.59908 1.79129 4.64585 4.69948 4.74289 5.85203 5.85746 5.87355 5.88014 5.89542 5.90328 5.90415 5.90606 5.91181 6.24657 8.59490 8.70761 8.71882 22.41521 22.46688 22.47155 22.49100 22.53724 22.57425 22.60346 22.60442 22.61726 22.63330 22.66321 22.67850 22.68437 41.43711 41.44722 41.49260 41.56702 166.60634 217.47218 217.58930 217.60255 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl Cl P O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.076982 0.073863 0.083464 1.412423 -0.526087 -0.530016 -0.511198 -0.612404 -0.389643 -0.373708 -0.376039 -0.361800 -0.345547 -0.397938 -0.258201 -0.274028 -0.614395 -0.240386 -0.265021 -0.639686 -0.650655 0.204265 0.197664 0.186556 0.195341 0.198734 0.196802 0.235120 0.185974 0.217343 0.220114 0.199287 0.213850 0.253935 0.255184 0.234543 0.229162 0.225629 0.230122 0.225387 0.240820 0.228424 0.246754 0.209603 0.222488 0.249062 0.217857 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl P O O O O C C C C C C C C C C C C C 0.076982 0.073863 0.083464 1.412423 -0.526087 -0.530016 -0.511198 -0.612404 0.012286 0.008189 0.019497 0.059294 0.091910 0.015199 0.250917 0.189677 -0.614395 0.215365 0.201186 0.045095 0.038753 0.00000 1.70417945e+00 5.56144978e-01 -1.54625200e+00 2.50830261e+02 -1.05097837e+01 1.98080171e+02 7.61886325e+00 1.84465498e+00 1.84179974e+02 -6.0238 0.0012 0.0027 0.0030 2.3376 4.0204 10.8960 12.1174 14.8068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3366 11.7396 14.6948 21.9355 30.7367 36.8891 41.3216 52.5691 63.4114 74.2705 79.8011 83.3483 95.7300 108.6847 127.4952 136.3149 154.0229 158.4385 166.0235 174.6539 191.9148 224.5154 226.7190 229.7925 241.2612 249.2611 253.1840 272.0360 323.1465 325.3046 327.5476 348.6171 365.8633 379.3952 405.5483 435.4339 445.3085 457.2579 517.4814 545.8332 576.3620 622.8524 670.9397 694.7156 714.0419 727.6251 742.3762 775.3673 803.9075 804.0505 827.6080 851.9581 871.5395 877.1231 886.4048 929.5851 985.7109 997.7403 1008.8871 1010.6461 1018.9945 1035.7681 1055.7563 1059.8325 1078.5500 1081.8041 1091.7270 1094.9084 1095.2943 1103.0597 1135.0271 1142.5314 1146.7197 1147.6485 1196.1180 1216.8871 1232.2074 1259.6842 1263.7885 1271.0391 1271.8832 1286.1882 1290.8092 1299.2777 1302.5724 1309.6037 1339.8819 1347.4666 1353.2630 1354.4099 1356.0881 1359.9833 1367.0600 1391.6141 1393.2869 1435.2730 1446.0842 1457.1927 1462.0613 1463.1188 1463.9015 1464.5899 1471.2949 1475.3821 1476.3314 1479.6369 1481.0770 1487.8496 1488.2101 2950.3407 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